PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

bi(iii)n3i3 (bimcuv)   8236 Bi(III)N3I3 (BIMCUV)

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    #  Species Formula
  8226 Bismuth tribromideBr3Bi
  8227 Bi(III)S4Br3 (KIGDIN) (Geo)C8H20S4Br3Bi
  8228 Bi(III)S4Br3 (KIGDIN)C8H20S4Br3Bi
  8229 Bi(III)Br6(3-) (DEJLUZ) (Geo)Br6Bi
  8230 Bi(III)Br6(3-) (DEJLUZ)Br6Bi
  8231 Bi(III)Cl2I2(-) (JAJFEG) (Geo)Cl2I2Bi
  8232 Bi(III)Cl2I2(-) (JAJFEG)Cl2I2Bi
  8233 Bismuth triiodide (Geo)I3Bi
  8234 Bismuth triiodideI3Bi
  8235 Bi(III)N3I3 (BIMCUV) (Geo)C15H15N3I3Bi
  8236 Bi(III)N3I3 (BIMCUV) C15H15N3I3Bi
  8237 Bi(III)I4(-) (PICIBI) (Geo)I4Bi
  8238 Bi(III)I4(-) (PICIBI)I4Bi
  8239 Bi(III)I6(3-) (KOQCAU) (Geo)I6Bi
  8240 Bi(III)I6(3-) (KOQCAU)I6Bi
  8241 Bismuth, dimerBi2
  8242 Bi2F4F4Bi2
  8243 Bi2F4 (Geo)F4Bi2
  8244 Bi2F6F6Bi2
  8245 Bi2F6 (Geo)F6Bi2
  8246 Bi2Cl4Cl4Bi2


ΔHf: 71.3 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Bi(III)N3I3 (BIMCUV)
 H=71.3 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.07465057 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.86538755 +1   90.1451734 +1    0.0000000 +0     1     2     0
  N     2.43540639 +1   89.0617773 +1   91.0171159 +1     1     2     3
  N     2.43522191 +1   89.2134136 +1  178.0276049 +1     1     2     4
  N     2.73876194 +1   91.3450869 +1  -90.0456404 +1     1     2     5
  C     1.35203972 +1  121.9090983 +1  -42.1223704 +1     4     1     2
  H     1.10182271 +1  117.8370367 +1   -0.5499340 +1     7     4     1
  C     1.39946672 +1  121.9604291 +1  179.7806616 +1     7     4     8
  H     1.08809013 +1  119.8874324 +1  179.9421878 +1     9     7     4
  C     1.39218027 +1  119.1399620 +1 -179.9183972 +1     9     7    10
  H     1.08993588 +1  120.5566878 +1  179.7886095 +1    11     9     7
  C     1.39290249 +1  118.9269900 +1 -179.9586282 +1    11     9    12
  H     1.08750892 +1  120.9546359 +1  179.8983053 +1    13    11     9
  C     1.35258380 +1  119.2194152 +1  179.0411787 +1     4     1     7
  H     1.10070527 +1  117.6149831 +1    0.7066021 +1    15     4     1
  C     1.35266099 +1  119.3532358 +1 -137.6120423 +1     5     1     2
  H     1.10059075 +1  117.6214643 +1    0.7760649 +1    17     5     1
  C     1.39883399 +1  122.0353990 +1 -179.9566590 +1    17     5    18
  H     1.08755862 +1  119.9686331 +1  179.6198331 +1    19    17     5
  C     1.39299215 +1  119.0711228 +1 -179.7421065 +1    19    17    20
  H     1.08995006 +1  120.5253961 +1  179.7370741 +1    21    19    17
  C     1.39227522 +1  118.9182525 +1  179.9698312 +1    21    19    22
  H     1.08814805 +1  120.9691768 +1 -179.7206092 +1    23    21    19
  C     1.35210165 +1  121.7804155 +1 -179.6834169 +1     5     1    17
  H     1.10183393 +1  117.8361339 +1   -0.9964416 +1    25     5     1
  C     1.34917017 +1  119.1622738 +1   -0.8378078 +1     6     1     2
  H     1.09880898 +1  117.2516199 +1   -0.4934045 +1    27     6     1
  C     1.40174365 +1  122.5271983 +1 -179.9622407 +1    27     6    28
  H     1.08658931 +1  120.0835842 +1  179.9940732 +1    29    27     6
  C     1.39163350 +1  118.8768144 +1  179.9291236 +1    29    27    30
  H     1.08912447 +1  120.5550958 +1  179.9778053 +1    31    29    27
  C     1.39327449 +1  118.9319941 +1  179.9765127 +1    31    29    32
  H     1.08581549 +1  120.9158412 +1 -179.9924445 +1    33    31    29
  C     1.35020858 +1  122.6043428 +1  179.3523416 +1     6     1    27
  H     1.09762418 +1  117.1624305 +1    0.5015831 +1    35     6     1
  I     3.06205087 +1  179.5703313 +1  178.2694000 +1     1     2     6